merge MDAnalysis#33

BFedder · Jun 29, 2022 · 9632971 · 9632971
2 parents bf89e03 + 84bd117
commit 9632971
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diff --git a/panedr/setup.cfg b/panedr/setup.cfg
@@ -27,3 +27,5 @@ classifier =
 test =
     six
     pytest
+pandas =
+    pandas
diff --git a/tests/test_edr.py b/tests/test_edr.py
@@ -42,6 +42,15 @@
 EDR_Data = namedtuple('EDR_Data', ['df', 'xvgdata', 'xvgtime', 'xvgnames',
                                    'xvgprec', 'edrfile', 'xvgfile'])
 
+
+def test_failed_import(monkeypatch):
+    # Putting this test first to avoid datafiles already being loaded
+    errmsg = "ERROR --- pandas was not found!"
+    monkeypatch.setitem(sys.modules, 'pandas', None)
+    with pytest.raises(ImportError, match=errmsg):
+        panedr.edr_to_df(EDR)
+
+
 @pytest.fixture(scope='module',
                 params=[(EDR, EDR_XVG),
                         (EDR_IRREGULAR, EDR_IRREGULAR_XVG),
@@ -146,6 +155,14 @@ def _assert_progress_range(self, progress, dt, start, stop, step):
             assert ref_line == progress_line
 
 
+def test_edr_to_dict_matches_edr_to_df():
+    array_dict = panedr.edr_to_dict(EDR)
+    ref_df = panedr.edr_to_df(EDR)
+    array_df = pandas.DataFrame.from_dict(array_dict).set_index(
+        "Time", drop=False)
+    assert array_df.equals(ref_df)
+
+
 def read_xvg(path):
     """
     Reads XVG file, returning the data, names, and precision.